N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}oxolane-3-carboxamide

• ChemBase编号: 569979
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1c2c(OCCNC(=O)C3COCC3)cccc2ccc1C
• Canonical SMILES: O=C(C1COCC1)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C17H20N2O3/c1-12-5-6-13-3-2-4-15(16(13)19-12)22-10-8-18-17(20)14-7-9-21-11-14/h2-6,14H,7-11H2,1H3,(H,18,20)
• InChIKey: VBNKYRQPKAUCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}oxolane-3-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4606695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2549047
• LogD (pH = 7.4): 1.2587574
• Log P: 1.2588067
• 摩尔折射率: 82.4233 cm^3
• 极化性: 33.446556 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.08
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5